[(2S,4aR,7Z)-1,1,4a,8-tetramethyl-7-[3-(methylamino)propanoyloxymethylidene]-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate
PubChem CID: 5316123
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,4aR,7Z)-1,1,4a,8-tetramethyl-7-[3-(methylamino)propanoyloxymethylidene]-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C28H45NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKKLVQWYZKTIQO-JRWIOLARSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.161 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.428 |
| Compound Name | [(2S,4aR,7Z)-1,1,4a,8-tetramethyl-7-[3-(methylamino)propanoyloxymethylidene]-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 491.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 491.325 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 491.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.133947800000002 |
| Inchi | InChI=1S/C28H45NO6/c1-17-18(16-34-23(31)11-13-29-7)8-9-19-25(17)20(30)14-21-27(4,5)22(10-12-28(19,21)6)35-24(32)15-26(2,3)33/h16-17,19,21-22,25,29,33H,8-15H2,1-7H3/b18-16-/t17?,19?,21?,22-,25?,28+/m0/s1 |
| Smiles | CC\1C2C(CC/C1=C/OC(=O)CCNC)[C@]3(CC[C@@H](C(C3CC2=O)(C)C)OC(=O)CC(C)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrophleum Couminga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Source_db:cmaup_ingredients